[Wien] Wien Digest, Vol 75, Issue 2

[xiao.jianping at bccms.uni-bremen.de]

Dear All,

I have checked directory and it is correct. The problem is still. I found
the file "Fe2O3.in2_st" is different with others successful cases. It is
not complete only following content:
>>>>>>>>>>>>>>>>>>>>>>>>>
 TOT             (TOT,FOR,QTL,EFG,FERMI)
     -13.0     100.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
TETRA    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
>>>>>>>>>>>>>>>>>>>>>>>>>>>

But I still not know which process inducing this problem.


Jianping


Date: Tue, 7 Feb 2012 20:12:17 +0000
From: "Lee, Yongbin [A LAB]" <yblee at iastate.edu>
Subject: Re: [Wien] initiation failed
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Message-ID:
        <4A2A4F73F082B744B68B896DA92C75A513C058 at ITSDAG1D.its.iastate.edu>
Content-Type: text/plain; charset="us-ascii"

  I had a similar problem with "R" structure and with version WIEN2k_11.1
For my case it was happened because "x symmetry" or  "x symmetso" failed
to rewrite
new *.struct.
I copied symmetry.f from OLD VESRSION(10.3) and recompiled. The problem
was solved
but I'm not sure it is proper way to  solve.
I guess it happened because NEW VERSION required stricter criteria than older
version did.
For instance NEW VERSION say " if(x1.lt.-0.0000001d0) then"  instead of "
if(x1.lt.-0.00001d0) then" which was required from older version.
It gave an error with the structure file which went through "x sgroup"

Best,
 Yongbin
________________________________________
From: wien-bounces at zeus.theochem.tuwien.ac.at
[wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha
[pblaha at theochem.tuwien.ac.at]
Sent: Tuesday, February 07, 2012 12:39 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] initiation failed

Make sure your directory is named Fe2O3 and the name of the struct file
is in fact Fe2O3.struct.

Linux is case sensitive, so Fe2o3  does NOT work.

Am 07.02.2012 18:19, schrieb xiao.jianping at bccms.uni-bremen.de:
> Dear All,
>
> I want to investigate Fe2O3 (SG=167, R-3c). However, I always get crash to
> initiate calculation. It complains the Fe2O3.struct can not be found.
> Actually I have prepare Fe2O3.struct and it also read for previous
> initiation. Could you help advise what is the problem? Thanks a lot! I
> also check Al2O3 which is in directory "example_struct_files". The same
> problem occurs I guess probably it is not related with my own structure.
>
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
> continue with  inputfiles or restart with setrmt (c/r)
> c
> next is inputfiles
> ----->  in  Fe2O3.in1_st  select   RKmax ( usually 5.0 - 9.0 )
> ----->  in  Fe2O3.in2_st  select   LM's, GMAX and Fermi-Energy method
>>    inputfiles prepared       (18:16:05)
>
>     stop error: Required file Fe2O3.struct not found
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
>
>
> All the best
> Jianping